MMsINC Database Search


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MMsINC code: MMs02534401

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1cccc1-c1ccc(OC(C(O)=O)(C)C)cc1

InChI:

InChI=1/C14H14O4/c1-14(2,13(15)16)18-11-7-5-10(6-8-11)12-4-3-9-17-12/h3-9H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5153 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.07935	SlogP: 3.1886	Reactive groups: 0

Topological Properties
Globularity: 0.058027	Sterimol/B1: 2.24159	Sterimol/B2: 3.59436	Sterimol/B3: 4.89783
Sterimol/B4: 5.04495	Sterimol/L: 14.6355

Surface and Volume Properties
Accessible surface: 459.045	Positive charged surface: 249.548	Negative charged surface: 209.497	Volume: 230.75
Hydrophobic surface: 336.584	Hydrophilic surface: 122.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02534402
NIH-ZINC04350930